USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 THR OG1 : rot 79:sc= -0.236! USER MOD Single : A 1 ARG N :NH3+ 159:sc= -0.0229 (180deg=-0.503) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0802 USER MOD Single : A 6 ASN : amide:sc= -11! C(o=-11!,f=-10!) USER MOD Single : A 8 HIS : no HD1:sc= -9.68! C(o=-9.7!,f=-15!) USER MOD Single : A 10 THR OG1 : rot 90:sc= -3.61! USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.332 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.048) USER MOD Single : A 21 TYR OH : rot 119:sc= -2.03! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.187 USER MOD Single : A 27 ASN : amide:sc= 0.012 K(o=0.012,f=-2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 156:sc= -0.103 (180deg=-0.355) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -2.35! C(o=-2.4!,f=-4.8!) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0751 USER MOD Single : A 52 THR OG1 : rot 75:sc= 0.00655 USER MOD Single : A 58 SER OG : rot 89:sc= 0.071 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -6.59! C(o=-6.6!,f=-16!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.881 13.683 -1.680 1.00 0.00 N ATOM 2 CA ARG A 1 2.978 12.785 -1.218 1.00 0.00 C ATOM 3 C ARG A 1 2.666 12.256 0.185 1.00 0.00 C ATOM 4 O ARG A 1 3.056 12.838 1.177 1.00 0.00 O ATOM 5 CB ARG A 1 4.292 13.564 -1.184 1.00 0.00 C ATOM 6 CG ARG A 1 5.262 12.970 -2.206 1.00 0.00 C ATOM 7 CD ARG A 1 6.129 14.086 -2.789 1.00 0.00 C ATOM 8 NE ARG A 1 6.895 14.741 -1.691 1.00 0.00 N ATOM 9 CZ ARG A 1 7.021 16.040 -1.668 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.514 16.667 -2.700 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.654 16.712 -0.610 1.00 0.00 N ATOM 0 H1 ARG A 1 2.235 14.303 -2.436 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.093 13.110 -2.044 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.548 14.263 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 1 3.065 11.945 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.110 14.615 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.727 13.521 -0.186 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.890 12.216 -1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.709 12.470 -3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.814 13.679 -3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.504 14.819 -3.299 1.00 0.00 H new ATOM 0 HE ARG A 1 7.321 14.174 -0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.801 16.142 -3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.612 17.682 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.269 16.222 0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.752 17.727 -0.591 1.00 0.00 H new ATOM 27 N GLU A 2 1.974 11.152 0.277 1.00 0.00 N ATOM 28 CA GLU A 2 1.649 10.588 1.619 1.00 0.00 C ATOM 29 C GLU A 2 1.944 9.089 1.631 1.00 0.00 C ATOM 30 O GLU A 2 1.142 8.287 2.068 1.00 0.00 O ATOM 31 CB GLU A 2 0.169 10.822 1.934 1.00 0.00 C ATOM 32 CG GLU A 2 0.031 11.979 2.925 1.00 0.00 C ATOM 33 CD GLU A 2 -1.441 12.381 3.039 1.00 0.00 C ATOM 34 OE1 GLU A 2 -1.960 12.933 2.082 1.00 0.00 O ATOM 35 OE2 GLU A 2 -2.025 12.128 4.080 1.00 0.00 O ATOM 0 H GLU A 2 1.621 10.618 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 2 2.260 11.083 2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.377 11.048 1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.271 9.917 2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.415 11.683 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.626 12.829 2.593 1.00 0.00 H new ATOM 42 N CYS A 3 3.096 8.709 1.158 1.00 0.00 N ATOM 43 CA CYS A 3 3.471 7.266 1.138 1.00 0.00 C ATOM 44 C CYS A 3 4.993 7.157 1.206 1.00 0.00 C ATOM 45 O CYS A 3 5.544 6.342 1.918 1.00 0.00 O ATOM 46 CB CYS A 3 2.975 6.616 -0.158 1.00 0.00 C ATOM 47 SG CYS A 3 1.310 7.214 -0.560 1.00 0.00 S ATOM 0 H CYS A 3 3.802 9.341 0.780 1.00 0.00 H new ATOM 0 HA CYS A 3 3.017 6.757 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.659 6.847 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.963 5.532 -0.049 1.00 0.00 H new ATOM 52 N TYR A 4 5.668 7.993 0.472 1.00 0.00 N ATOM 53 CA TYR A 4 7.162 7.983 0.474 1.00 0.00 C ATOM 54 C TYR A 4 7.686 6.547 0.511 1.00 0.00 C ATOM 55 O TYR A 4 7.858 5.918 -0.514 1.00 0.00 O ATOM 56 CB TYR A 4 7.691 8.750 1.693 1.00 0.00 C ATOM 57 CG TYR A 4 6.620 8.814 2.775 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.482 9.608 2.588 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.777 8.081 3.958 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.499 9.669 3.585 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.795 8.142 4.955 1.00 0.00 C ATOM 62 CZ TYR A 4 4.656 8.936 4.769 1.00 0.00 C ATOM 63 OH TYR A 4 3.689 8.997 5.752 1.00 0.00 O ATOM 0 H TYR A 4 5.246 8.693 -0.138 1.00 0.00 H new ATOM 0 HA TYR A 4 7.511 8.466 -0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.583 8.260 2.082 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.984 9.758 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.362 10.173 1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.655 7.469 4.102 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.621 10.281 3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.916 7.577 5.867 1.00 0.00 H new ATOM 0 HH TYR A 4 3.953 8.429 6.506 1.00 0.00 H new ATOM 73 N LEU A 5 7.939 6.016 1.680 1.00 0.00 N ATOM 74 CA LEU A 5 8.443 4.637 1.773 1.00 0.00 C ATOM 75 C LEU A 5 7.933 3.978 3.049 1.00 0.00 C ATOM 76 O LEU A 5 8.641 3.878 4.031 1.00 0.00 O ATOM 77 CB LEU A 5 9.959 4.629 1.784 1.00 0.00 C ATOM 78 CG LEU A 5 10.500 5.702 0.839 1.00 0.00 C ATOM 79 CD1 LEU A 5 10.511 7.054 1.554 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.925 5.337 0.419 1.00 0.00 C ATOM 0 H LEU A 5 7.813 6.492 2.573 1.00 0.00 H new ATOM 0 HA LEU A 5 8.085 4.082 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.323 4.808 2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.327 3.649 1.481 1.00 0.00 H new ATOM 0 HG LEU A 5 9.864 5.764 -0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.897 7.819 0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.496 7.314 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.148 6.994 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.313 6.101 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.560 5.276 1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.919 4.373 -0.090 1.00 0.00 H new ATOM 92 N ASN A 6 6.713 3.525 3.048 1.00 0.00 N ATOM 93 CA ASN A 6 6.182 2.871 4.277 1.00 0.00 C ATOM 94 C ASN A 6 6.702 1.415 4.355 1.00 0.00 C ATOM 95 O ASN A 6 7.529 1.129 5.196 1.00 0.00 O ATOM 96 CB ASN A 6 4.640 2.951 4.328 1.00 0.00 C ATOM 97 CG ASN A 6 4.108 3.898 3.232 1.00 0.00 C ATOM 98 OD1 ASN A 6 3.989 5.085 3.462 1.00 0.00 O ATOM 99 ND2 ASN A 6 3.777 3.436 2.047 1.00 0.00 N ATOM 0 H ASN A 6 6.066 3.577 2.261 1.00 0.00 H new ATOM 0 HA ASN A 6 6.545 3.404 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.214 1.956 4.195 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.321 3.305 5.308 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.424 4.072 1.332 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.873 2.441 1.842 1.00 0.00 H new ATOM 106 N PRO A 7 6.243 0.526 3.485 1.00 0.00 N ATOM 107 CA PRO A 7 6.717 -0.872 3.486 1.00 0.00 C ATOM 108 C PRO A 7 8.003 -0.982 2.656 1.00 0.00 C ATOM 109 O PRO A 7 9.103 -0.937 3.169 1.00 0.00 O ATOM 110 CB PRO A 7 5.592 -1.631 2.783 1.00 0.00 C ATOM 111 CG PRO A 7 4.862 -0.594 1.900 1.00 0.00 C ATOM 112 CD PRO A 7 5.225 0.795 2.451 1.00 0.00 C ATOM 0 HA PRO A 7 6.936 -1.250 4.485 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.990 -2.446 2.179 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.910 -2.075 3.508 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.169 -0.689 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.784 -0.752 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.617 1.443 1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.353 1.295 2.873 1.00 0.00 H new ATOM 120 N HIS A 8 7.850 -1.120 1.364 1.00 0.00 N ATOM 121 CA HIS A 8 9.021 -1.231 0.452 1.00 0.00 C ATOM 122 C HIS A 8 8.558 -0.781 -0.941 1.00 0.00 C ATOM 123 O HIS A 8 7.459 -1.091 -1.357 1.00 0.00 O ATOM 124 CB HIS A 8 9.520 -2.687 0.405 1.00 0.00 C ATOM 125 CG HIS A 8 8.985 -3.462 1.587 1.00 0.00 C ATOM 126 ND1 HIS A 8 7.644 -3.784 1.705 1.00 0.00 N ATOM 127 CD2 HIS A 8 9.593 -3.980 2.706 1.00 0.00 C ATOM 128 CE1 HIS A 8 7.483 -4.466 2.855 1.00 0.00 C ATOM 129 NE2 HIS A 8 8.641 -4.615 3.505 1.00 0.00 N ATOM 0 H HIS A 8 6.944 -1.161 0.897 1.00 0.00 H new ATOM 0 HA HIS A 8 9.844 -0.608 0.802 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.199 -3.159 -0.524 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.610 -2.706 0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.646 -3.907 2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 8 6.536 -4.845 3.208 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.796 -5.091 4.394 1.00 0.00 H new ATOM 137 N ASP A 9 9.365 -0.031 -1.649 1.00 0.00 N ATOM 138 CA ASP A 9 8.954 0.464 -3.004 1.00 0.00 C ATOM 139 C ASP A 9 8.074 1.711 -2.835 1.00 0.00 C ATOM 140 O ASP A 9 8.497 2.819 -3.094 1.00 0.00 O ATOM 141 CB ASP A 9 8.175 -0.622 -3.753 1.00 0.00 C ATOM 142 CG ASP A 9 8.762 -0.793 -5.155 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.283 0.177 -5.680 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.685 -1.892 -5.678 1.00 0.00 O ATOM 0 H ASP A 9 10.294 0.262 -1.348 1.00 0.00 H new ATOM 0 HA ASP A 9 9.844 0.714 -3.582 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.227 -1.564 -3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.122 -0.350 -3.819 1.00 0.00 H new ATOM 149 N THR A 10 6.861 1.540 -2.371 1.00 0.00 N ATOM 150 CA THR A 10 5.955 2.711 -2.144 1.00 0.00 C ATOM 151 C THR A 10 5.524 3.360 -3.464 1.00 0.00 C ATOM 152 O THR A 10 5.812 2.879 -4.543 1.00 0.00 O ATOM 153 CB THR A 10 6.669 3.765 -1.287 1.00 0.00 C ATOM 154 OG1 THR A 10 7.935 3.269 -0.879 1.00 0.00 O ATOM 155 CG2 THR A 10 5.820 4.080 -0.053 1.00 0.00 C ATOM 0 H THR A 10 6.456 0.633 -2.138 1.00 0.00 H new ATOM 0 HA THR A 10 5.066 2.341 -1.632 1.00 0.00 H new ATOM 0 HB THR A 10 6.809 4.674 -1.873 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.611 3.509 -1.546 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.327 4.829 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.850 4.464 -0.367 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.678 3.172 0.532 1.00 0.00 H new ATOM 163 N GLN A 11 4.830 4.464 -3.359 1.00 0.00 N ATOM 164 CA GLN A 11 4.348 5.202 -4.558 1.00 0.00 C ATOM 165 C GLN A 11 3.558 6.428 -4.078 1.00 0.00 C ATOM 166 O GLN A 11 2.344 6.443 -4.086 1.00 0.00 O ATOM 167 CB GLN A 11 3.451 4.296 -5.408 1.00 0.00 C ATOM 168 CG GLN A 11 2.639 5.146 -6.390 1.00 0.00 C ATOM 169 CD GLN A 11 2.418 4.363 -7.685 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.573 3.492 -7.746 1.00 0.00 O ATOM 171 NE2 GLN A 11 3.147 4.637 -8.732 1.00 0.00 N ATOM 0 H GLN A 11 4.573 4.892 -2.470 1.00 0.00 H new ATOM 0 HA GLN A 11 5.193 5.516 -5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.059 3.575 -5.954 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.780 3.726 -4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.680 5.415 -5.947 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.164 6.077 -6.601 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.857 5.368 -8.682 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.007 4.120 -9.600 1.00 0.00 H new ATOM 180 N THR A 12 4.254 7.441 -3.633 1.00 0.00 N ATOM 181 CA THR A 12 3.590 8.671 -3.115 1.00 0.00 C ATOM 182 C THR A 12 2.377 9.059 -3.966 1.00 0.00 C ATOM 183 O THR A 12 2.158 8.543 -5.044 1.00 0.00 O ATOM 184 CB THR A 12 4.602 9.818 -3.128 1.00 0.00 C ATOM 185 OG1 THR A 12 5.074 10.015 -4.454 1.00 0.00 O ATOM 186 CG2 THR A 12 5.777 9.474 -2.212 1.00 0.00 C ATOM 0 H THR A 12 5.273 7.467 -3.607 1.00 0.00 H new ATOM 0 HA THR A 12 3.240 8.473 -2.102 1.00 0.00 H new ATOM 0 HB THR A 12 4.123 10.730 -2.773 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.721 10.751 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.498 10.292 -2.222 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.414 9.323 -1.196 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.258 8.562 -2.565 1.00 0.00 H new ATOM 194 N CYS A 13 1.591 9.985 -3.472 1.00 0.00 N ATOM 195 CA CYS A 13 0.385 10.443 -4.223 1.00 0.00 C ATOM 196 C CYS A 13 0.385 11.977 -4.344 1.00 0.00 C ATOM 197 O CYS A 13 -0.556 12.622 -3.923 1.00 0.00 O ATOM 198 CB CYS A 13 -0.873 10.011 -3.461 1.00 0.00 C ATOM 199 SG CYS A 13 -2.349 10.610 -4.327 1.00 0.00 S ATOM 0 H CYS A 13 1.736 10.445 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 13 0.399 10.002 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.904 8.925 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.849 10.408 -2.446 1.00 0.00 H new ATOM 204 N PRO A 14 1.429 12.520 -4.918 1.00 0.00 N ATOM 205 CA PRO A 14 1.554 13.978 -5.112 1.00 0.00 C ATOM 206 C PRO A 14 0.761 14.422 -6.350 1.00 0.00 C ATOM 207 O PRO A 14 1.316 14.971 -7.282 1.00 0.00 O ATOM 208 CB PRO A 14 3.052 14.178 -5.352 1.00 0.00 C ATOM 209 CG PRO A 14 3.595 12.822 -5.861 1.00 0.00 C ATOM 210 CD PRO A 14 2.585 11.747 -5.414 1.00 0.00 C ATOM 0 HA PRO A 14 1.171 14.554 -4.269 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.227 14.966 -6.084 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.556 14.479 -4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.699 12.829 -6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.583 12.621 -5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.303 11.096 -6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.001 11.109 -4.635 1.00 0.00 H new ATOM 218 N SER A 15 -0.524 14.187 -6.380 1.00 0.00 N ATOM 219 CA SER A 15 -1.320 14.595 -7.574 1.00 0.00 C ATOM 220 C SER A 15 -2.654 15.204 -7.134 1.00 0.00 C ATOM 221 O SER A 15 -2.837 15.569 -5.991 1.00 0.00 O ATOM 222 CB SER A 15 -1.586 13.369 -8.447 1.00 0.00 C ATOM 223 OG SER A 15 -0.682 12.332 -8.089 1.00 0.00 O ATOM 0 H SER A 15 -1.054 13.734 -5.635 1.00 0.00 H new ATOM 0 HA SER A 15 -0.759 15.338 -8.140 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.614 13.032 -8.317 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.465 13.625 -9.500 1.00 0.00 H new ATOM 0 HG SER A 15 -0.851 11.544 -8.646 1.00 0.00 H new ATOM 229 N GLY A 16 -3.588 15.317 -8.043 1.00 0.00 N ATOM 230 CA GLY A 16 -4.914 15.902 -7.689 1.00 0.00 C ATOM 231 C GLY A 16 -5.377 15.342 -6.345 1.00 0.00 C ATOM 232 O GLY A 16 -5.402 16.038 -5.348 1.00 0.00 O ATOM 0 H GLY A 16 -3.488 15.029 -9.016 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.842 16.988 -7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.645 15.668 -8.463 1.00 0.00 H new ATOM 236 N GLN A 17 -5.738 14.090 -6.303 1.00 0.00 N ATOM 237 CA GLN A 17 -6.192 13.493 -5.018 1.00 0.00 C ATOM 238 C GLN A 17 -4.993 13.381 -4.078 1.00 0.00 C ATOM 239 O GLN A 17 -3.867 13.618 -4.469 1.00 0.00 O ATOM 240 CB GLN A 17 -6.779 12.103 -5.275 1.00 0.00 C ATOM 241 CG GLN A 17 -8.291 12.218 -5.475 1.00 0.00 C ATOM 242 CD GLN A 17 -8.621 12.075 -6.962 1.00 0.00 C ATOM 243 OE1 GLN A 17 -9.283 12.919 -7.533 1.00 0.00 O ATOM 244 NE2 GLN A 17 -8.185 11.034 -7.619 1.00 0.00 N ATOM 0 H GLN A 17 -5.738 13.456 -7.102 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.959 14.123 -4.566 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.317 11.659 -6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.561 11.443 -4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.804 11.446 -4.902 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.646 13.179 -5.104 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.629 10.325 -7.141 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.400 10.930 -8.611 1.00 0.00 H new ATOM 253 N GLU A 18 -5.216 13.033 -2.842 1.00 0.00 N ATOM 254 CA GLU A 18 -4.073 12.923 -1.897 1.00 0.00 C ATOM 255 C GLU A 18 -4.270 11.726 -0.966 1.00 0.00 C ATOM 256 O GLU A 18 -3.944 11.785 0.204 1.00 0.00 O ATOM 257 CB GLU A 18 -3.979 14.205 -1.064 1.00 0.00 C ATOM 258 CG GLU A 18 -5.125 14.242 -0.051 1.00 0.00 C ATOM 259 CD GLU A 18 -5.326 15.677 0.438 1.00 0.00 C ATOM 260 OE1 GLU A 18 -4.690 16.044 1.413 1.00 0.00 O ATOM 261 OE2 GLU A 18 -6.113 16.385 -0.168 1.00 0.00 O ATOM 0 H GLU A 18 -6.133 12.822 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.154 12.782 -2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.021 14.245 -0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.027 15.078 -1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.042 13.871 -0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.902 13.587 0.791 1.00 0.00 H new ATOM 268 N ILE A 19 -4.790 10.637 -1.464 1.00 0.00 N ATOM 269 CA ILE A 19 -4.985 9.456 -0.588 1.00 0.00 C ATOM 270 C ILE A 19 -3.876 8.455 -0.867 1.00 0.00 C ATOM 271 O ILE A 19 -3.273 8.446 -1.919 1.00 0.00 O ATOM 272 CB ILE A 19 -6.333 8.807 -0.885 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.403 9.908 -1.064 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.703 7.850 0.256 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.363 9.957 0.133 1.00 0.00 C ATOM 0 H ILE A 19 -5.085 10.518 -2.433 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.961 9.766 0.457 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.277 8.230 -1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.915 10.876 -1.181 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.968 9.723 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.666 7.386 0.044 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.940 7.077 0.344 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.766 8.406 1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.102 10.742 -0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.869 8.997 0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.800 10.167 1.042 1.00 0.00 H new ATOM 287 N CYS A 20 -3.614 7.612 0.071 1.00 0.00 N ATOM 288 CA CYS A 20 -2.552 6.590 -0.120 1.00 0.00 C ATOM 289 C CYS A 20 -3.136 5.217 0.199 1.00 0.00 C ATOM 290 O CYS A 20 -3.604 4.968 1.288 1.00 0.00 O ATOM 291 CB CYS A 20 -1.373 6.885 0.817 1.00 0.00 C ATOM 292 SG CYS A 20 0.063 5.893 0.327 1.00 0.00 S ATOM 0 H CYS A 20 -4.089 7.580 0.973 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.195 6.612 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.124 7.945 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.649 6.658 1.847 1.00 0.00 H new ATOM 297 N TYR A 21 -3.115 4.315 -0.733 1.00 0.00 N ATOM 298 CA TYR A 21 -3.673 2.974 -0.439 1.00 0.00 C ATOM 299 C TYR A 21 -2.519 2.064 -0.040 1.00 0.00 C ATOM 300 O TYR A 21 -1.377 2.334 -0.355 1.00 0.00 O ATOM 301 CB TYR A 21 -4.391 2.420 -1.670 1.00 0.00 C ATOM 302 CG TYR A 21 -3.384 1.915 -2.667 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.728 2.809 -3.523 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.103 0.547 -2.730 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.789 2.330 -4.445 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.168 0.068 -3.651 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.510 0.958 -4.508 1.00 0.00 C ATOM 308 OH TYR A 21 -0.583 0.487 -5.416 1.00 0.00 O ATOM 0 H TYR A 21 -2.741 4.444 -1.673 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.399 3.034 0.371 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.062 1.613 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.006 3.197 -2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.946 3.866 -3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.609 -0.139 -2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.281 3.016 -5.106 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.953 -0.989 -3.702 1.00 0.00 H new ATOM 0 HH TYR A 21 0.153 0.052 -4.937 1.00 0.00 H new ATOM 318 N VAL A 22 -2.786 1.006 0.663 1.00 0.00 N ATOM 319 CA VAL A 22 -1.662 0.130 1.081 1.00 0.00 C ATOM 320 C VAL A 22 -1.921 -1.322 0.666 1.00 0.00 C ATOM 321 O VAL A 22 -2.797 -1.985 1.184 1.00 0.00 O ATOM 322 CB VAL A 22 -1.491 0.217 2.604 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.524 1.686 3.050 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.623 -0.544 3.292 1.00 0.00 C ATOM 0 H VAL A 22 -3.716 0.712 0.963 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.750 0.467 0.588 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.533 -0.224 2.880 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.402 1.741 4.132 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.714 2.232 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.479 2.130 2.770 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.499 -0.481 4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.580 -0.106 3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.598 -1.589 2.984 1.00 0.00 H new ATOM 334 N LYS A 23 -1.145 -1.823 -0.261 1.00 0.00 N ATOM 335 CA LYS A 23 -1.318 -3.237 -0.703 1.00 0.00 C ATOM 336 C LYS A 23 -0.135 -4.055 -0.179 1.00 0.00 C ATOM 337 O LYS A 23 1.010 -3.695 -0.369 1.00 0.00 O ATOM 338 CB LYS A 23 -1.374 -3.308 -2.236 1.00 0.00 C ATOM 339 CG LYS A 23 -0.200 -2.534 -2.849 1.00 0.00 C ATOM 340 CD LYS A 23 0.024 -3.005 -4.292 1.00 0.00 C ATOM 341 CE LYS A 23 -1.152 -2.571 -5.168 1.00 0.00 C ATOM 342 NZ LYS A 23 -1.255 -3.474 -6.349 1.00 0.00 N ATOM 0 H LYS A 23 -0.398 -1.312 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.251 -3.639 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.341 -4.348 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.317 -2.893 -2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.407 -1.464 -2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.702 -2.693 -2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.952 -2.587 -4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.128 -4.090 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.077 -2.601 -4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.014 -1.541 -5.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.055 -3.178 -6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.376 -3.424 -6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.406 -4.451 -6.027 1.00 0.00 H new ATOM 356 N SER A 24 -0.394 -5.139 0.505 1.00 0.00 N ATOM 357 CA SER A 24 0.730 -5.948 1.057 1.00 0.00 C ATOM 358 C SER A 24 0.498 -7.447 0.825 1.00 0.00 C ATOM 359 O SER A 24 -0.421 -8.037 1.359 1.00 0.00 O ATOM 360 CB SER A 24 0.841 -5.683 2.560 1.00 0.00 C ATOM 361 OG SER A 24 1.550 -4.470 2.774 1.00 0.00 O ATOM 0 H SER A 24 -1.329 -5.496 0.704 1.00 0.00 H new ATOM 0 HA SER A 24 1.650 -5.660 0.548 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.153 -5.620 3.004 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.356 -6.510 3.049 1.00 0.00 H new ATOM 0 HG SER A 24 1.621 -4.298 3.736 1.00 0.00 H new ATOM 367 N TRP A 25 1.336 -8.063 0.033 1.00 0.00 N ATOM 368 CA TRP A 25 1.195 -9.529 -0.237 1.00 0.00 C ATOM 369 C TRP A 25 2.584 -10.157 -0.421 1.00 0.00 C ATOM 370 O TRP A 25 3.533 -9.490 -0.781 1.00 0.00 O ATOM 371 CB TRP A 25 0.414 -9.722 -1.527 1.00 0.00 C ATOM 372 CG TRP A 25 1.217 -9.148 -2.632 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.942 -9.837 -3.536 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.414 -7.760 -2.919 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.543 -8.935 -4.401 1.00 0.00 N ATOM 376 CE2 TRP A 25 2.247 -7.633 -4.052 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.933 -6.612 -2.305 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.588 -6.377 -4.559 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.269 -5.363 -2.791 1.00 0.00 C ATOM 380 CH2 TRP A 25 2.098 -5.231 -3.920 1.00 0.00 C ATOM 0 H TRP A 25 2.118 -7.612 -0.443 1.00 0.00 H new ATOM 0 HA TRP A 25 0.680 -10.000 0.600 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.223 -10.781 -1.703 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.556 -9.229 -1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.039 -10.912 -3.579 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.128 -9.200 -5.193 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.291 -6.696 -1.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.220 -6.291 -5.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.891 -4.479 -2.299 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.355 -4.250 -4.292 1.00 0.00 H new ATOM 391 N CYS A 26 2.708 -11.437 -0.203 1.00 0.00 N ATOM 392 CA CYS A 26 4.032 -12.098 -0.390 1.00 0.00 C ATOM 393 C CYS A 26 3.827 -13.461 -1.062 1.00 0.00 C ATOM 394 O CYS A 26 2.763 -13.761 -1.568 1.00 0.00 O ATOM 395 CB CYS A 26 4.732 -12.254 0.975 1.00 0.00 C ATOM 396 SG CYS A 26 4.252 -13.810 1.782 1.00 0.00 S ATOM 0 H CYS A 26 1.952 -12.053 0.096 1.00 0.00 H new ATOM 0 HA CYS A 26 4.667 -11.486 -1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.813 -12.230 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.474 -11.413 1.618 1.00 0.00 H new ATOM 401 N ASN A 27 4.835 -14.285 -1.070 1.00 0.00 N ATOM 402 CA ASN A 27 4.700 -15.628 -1.707 1.00 0.00 C ATOM 403 C ASN A 27 4.635 -16.700 -0.618 1.00 0.00 C ATOM 404 O ASN A 27 4.591 -16.399 0.558 1.00 0.00 O ATOM 405 CB ASN A 27 5.912 -15.889 -2.606 1.00 0.00 C ATOM 406 CG ASN A 27 5.442 -16.365 -3.981 1.00 0.00 C ATOM 407 OD1 ASN A 27 5.033 -17.499 -4.137 1.00 0.00 O ATOM 408 ND2 ASN A 27 5.484 -15.541 -4.992 1.00 0.00 N ATOM 0 H ASN A 27 5.749 -14.089 -0.663 1.00 0.00 H new ATOM 0 HA ASN A 27 3.790 -15.659 -2.305 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.503 -14.979 -2.708 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.558 -16.640 -2.152 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.174 -15.848 -5.914 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.827 -14.590 -4.861 1.00 0.00 H new ATOM 415 N ALA A 28 4.622 -17.951 -0.994 1.00 0.00 N ATOM 416 CA ALA A 28 4.553 -19.033 0.030 1.00 0.00 C ATOM 417 C ALA A 28 5.918 -19.221 0.682 1.00 0.00 C ATOM 418 O ALA A 28 6.109 -20.084 1.516 1.00 0.00 O ATOM 419 CB ALA A 28 4.116 -20.342 -0.631 1.00 0.00 C ATOM 0 H ALA A 28 4.656 -18.269 -1.962 1.00 0.00 H new ATOM 0 HA ALA A 28 3.828 -18.753 0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.067 -21.130 0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.133 -20.211 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.836 -20.619 -1.401 1.00 0.00 H new ATOM 425 N TRP A 29 6.872 -18.430 0.297 1.00 0.00 N ATOM 426 CA TRP A 29 8.231 -18.562 0.870 1.00 0.00 C ATOM 427 C TRP A 29 8.805 -17.174 1.153 1.00 0.00 C ATOM 428 O TRP A 29 10.004 -16.986 1.196 1.00 0.00 O ATOM 429 CB TRP A 29 9.115 -19.280 -0.132 1.00 0.00 C ATOM 430 CG TRP A 29 8.563 -20.635 -0.412 1.00 0.00 C ATOM 431 CD1 TRP A 29 7.360 -20.918 -0.970 1.00 0.00 C ATOM 432 CD2 TRP A 29 9.198 -21.898 -0.150 1.00 0.00 C ATOM 433 NE1 TRP A 29 7.230 -22.297 -1.060 1.00 0.00 N ATOM 434 CE2 TRP A 29 8.348 -22.944 -0.566 1.00 0.00 C ATOM 435 CE3 TRP A 29 10.433 -22.215 0.408 1.00 0.00 C ATOM 436 CZ2 TRP A 29 8.723 -24.281 -0.426 1.00 0.00 C ATOM 437 CZ3 TRP A 29 10.825 -23.557 0.555 1.00 0.00 C ATOM 438 CH2 TRP A 29 9.969 -24.591 0.137 1.00 0.00 C ATOM 0 H TRP A 29 6.767 -17.690 -0.397 1.00 0.00 H new ATOM 0 HA TRP A 29 8.187 -19.128 1.801 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.176 -18.704 -1.055 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.129 -19.364 0.259 1.00 0.00 H new ATOM 0 HD1 TRP A 29 6.627 -20.193 -1.290 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.413 -22.773 -1.442 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.095 -21.425 0.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.059 -25.070 -0.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.785 -23.794 0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 29 10.271 -25.622 0.249 1.00 0.00 H new ATOM 449 N CYS A 30 7.960 -16.195 1.342 1.00 0.00 N ATOM 450 CA CYS A 30 8.462 -14.817 1.616 1.00 0.00 C ATOM 451 C CYS A 30 9.192 -14.752 2.960 1.00 0.00 C ATOM 452 O CYS A 30 9.648 -13.699 3.349 1.00 0.00 O ATOM 453 CB CYS A 30 7.301 -13.826 1.644 1.00 0.00 C ATOM 454 SG CYS A 30 5.949 -14.497 2.647 1.00 0.00 S ATOM 0 H CYS A 30 6.945 -16.290 1.318 1.00 0.00 H new ATOM 0 HA CYS A 30 9.157 -14.557 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.634 -12.873 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.952 -13.631 0.630 1.00 0.00 H new ATOM 459 N SER A 31 9.304 -15.850 3.677 1.00 0.00 N ATOM 460 CA SER A 31 10.012 -15.810 4.993 1.00 0.00 C ATOM 461 C SER A 31 11.251 -14.929 4.854 1.00 0.00 C ATOM 462 O SER A 31 12.291 -15.363 4.400 1.00 0.00 O ATOM 463 CB SER A 31 10.429 -17.226 5.394 1.00 0.00 C ATOM 464 OG SER A 31 10.081 -17.450 6.754 1.00 0.00 O ATOM 0 H SER A 31 8.938 -16.763 3.407 1.00 0.00 H new ATOM 0 HA SER A 31 9.352 -15.404 5.760 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.935 -17.958 4.755 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.502 -17.355 5.255 1.00 0.00 H new ATOM 0 HG SER A 31 10.345 -18.357 7.014 1.00 0.00 H new ATOM 470 N SER A 32 11.130 -13.681 5.208 1.00 0.00 N ATOM 471 CA SER A 32 12.277 -12.751 5.059 1.00 0.00 C ATOM 472 C SER A 32 12.886 -12.942 3.682 1.00 0.00 C ATOM 473 O SER A 32 13.961 -13.485 3.522 1.00 0.00 O ATOM 474 CB SER A 32 13.329 -13.028 6.112 1.00 0.00 C ATOM 475 OG SER A 32 12.703 -13.487 7.303 1.00 0.00 O ATOM 0 H SER A 32 10.283 -13.266 5.595 1.00 0.00 H new ATOM 0 HA SER A 32 11.923 -11.727 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.034 -13.776 5.748 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.901 -12.123 6.316 1.00 0.00 H new ATOM 0 HG SER A 32 13.386 -13.667 7.983 1.00 0.00 H new ATOM 481 N ARG A 33 12.190 -12.496 2.693 1.00 0.00 N ATOM 482 CA ARG A 33 12.691 -12.634 1.296 1.00 0.00 C ATOM 483 C ARG A 33 12.501 -11.305 0.548 1.00 0.00 C ATOM 484 O ARG A 33 12.923 -10.265 1.011 1.00 0.00 O ATOM 485 CB ARG A 33 11.924 -13.757 0.596 1.00 0.00 C ATOM 486 CG ARG A 33 12.216 -15.084 1.300 1.00 0.00 C ATOM 487 CD ARG A 33 12.707 -16.109 0.278 1.00 0.00 C ATOM 488 NE ARG A 33 12.838 -17.440 0.935 1.00 0.00 N ATOM 489 CZ ARG A 33 13.969 -18.088 0.877 1.00 0.00 C ATOM 490 NH1 ARG A 33 14.233 -18.848 -0.151 1.00 0.00 N ATOM 491 NH2 ARG A 33 14.836 -17.976 1.846 1.00 0.00 N ATOM 0 H ARG A 33 11.284 -12.035 2.783 1.00 0.00 H new ATOM 0 HA ARG A 33 13.753 -12.880 1.304 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.854 -13.549 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.218 -13.816 -0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.969 -14.938 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.317 -15.451 1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.008 -16.170 -0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.668 -15.798 -0.133 1.00 0.00 H new ATOM 0 HE ARG A 33 12.043 -17.845 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.555 -18.935 -0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.117 -19.355 -0.197 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.630 -17.382 2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.720 -18.483 1.800 1.00 0.00 H new ATOM 505 N GLY A 34 11.878 -11.324 -0.604 1.00 0.00 N ATOM 506 CA GLY A 34 11.681 -10.052 -1.359 1.00 0.00 C ATOM 507 C GLY A 34 10.186 -9.765 -1.505 1.00 0.00 C ATOM 508 O GLY A 34 9.689 -9.544 -2.592 1.00 0.00 O ATOM 0 H GLY A 34 11.500 -12.160 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 34 12.170 -9.229 -0.838 1.00 0.00 H new ATOM 0 HA3 GLY A 34 12.145 -10.126 -2.343 1.00 0.00 H new ATOM 512 N LYS A 35 9.464 -9.768 -0.419 1.00 0.00 N ATOM 513 CA LYS A 35 8.001 -9.498 -0.490 1.00 0.00 C ATOM 514 C LYS A 35 7.739 -8.258 -1.350 1.00 0.00 C ATOM 515 O LYS A 35 8.528 -7.336 -1.389 1.00 0.00 O ATOM 516 CB LYS A 35 7.460 -9.257 0.921 1.00 0.00 C ATOM 517 CG LYS A 35 7.917 -10.386 1.847 1.00 0.00 C ATOM 518 CD LYS A 35 9.086 -9.898 2.704 1.00 0.00 C ATOM 519 CE LYS A 35 8.649 -9.820 4.168 1.00 0.00 C ATOM 520 NZ LYS A 35 9.779 -10.232 5.045 1.00 0.00 N ATOM 0 H LYS A 35 9.826 -9.946 0.518 1.00 0.00 H new ATOM 0 HA LYS A 35 7.501 -10.357 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.815 -8.298 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.371 -9.208 0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.092 -10.705 2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.219 -11.253 1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.933 -10.576 2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.419 -8.919 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.337 -8.805 4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.789 -10.467 4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.656 -9.814 5.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.796 -11.269 5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.676 -9.902 4.634 1.00 0.00 H new ATOM 534 N VAL A 36 6.627 -8.229 -2.033 1.00 0.00 N ATOM 535 CA VAL A 36 6.293 -7.050 -2.886 1.00 0.00 C ATOM 536 C VAL A 36 5.226 -6.221 -2.167 1.00 0.00 C ATOM 537 O VAL A 36 4.054 -6.299 -2.470 1.00 0.00 O ATOM 538 CB VAL A 36 5.750 -7.523 -4.243 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.437 -6.745 -5.367 1.00 0.00 C ATOM 540 CG2 VAL A 36 6.022 -9.022 -4.430 1.00 0.00 C ATOM 0 H VAL A 36 5.931 -8.975 -2.038 1.00 0.00 H new ATOM 0 HA VAL A 36 7.186 -6.449 -3.056 1.00 0.00 H new ATOM 0 HB VAL A 36 4.675 -7.347 -4.272 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.052 -7.081 -6.330 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.237 -5.680 -5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.512 -6.919 -5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.632 -9.345 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.096 -9.204 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.531 -9.583 -3.635 1.00 0.00 H new ATOM 550 N LEU A 37 5.624 -5.465 -1.182 1.00 0.00 N ATOM 551 CA LEU A 37 4.654 -4.666 -0.392 1.00 0.00 C ATOM 552 C LEU A 37 4.819 -3.163 -0.672 1.00 0.00 C ATOM 553 O LEU A 37 5.830 -2.571 -0.355 1.00 0.00 O ATOM 554 CB LEU A 37 4.964 -4.953 1.070 1.00 0.00 C ATOM 555 CG LEU A 37 4.217 -6.204 1.529 1.00 0.00 C ATOM 556 CD1 LEU A 37 4.195 -7.257 0.415 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.911 -6.799 2.752 1.00 0.00 C ATOM 0 H LEU A 37 6.596 -5.368 -0.889 1.00 0.00 H new ATOM 0 HA LEU A 37 3.630 -4.932 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.037 -5.092 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.675 -4.101 1.685 1.00 0.00 H new ATOM 0 HG LEU A 37 3.194 -5.920 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.659 -8.141 0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.694 -6.848 -0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.217 -7.532 0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.375 -7.691 3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.936 -7.065 2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.918 -6.066 3.559 1.00 0.00 H new ATOM 569 N GLU A 38 3.834 -2.536 -1.265 1.00 0.00 N ATOM 570 CA GLU A 38 3.957 -1.074 -1.553 1.00 0.00 C ATOM 571 C GLU A 38 2.608 -0.366 -1.405 1.00 0.00 C ATOM 572 O GLU A 38 1.570 -0.878 -1.777 1.00 0.00 O ATOM 573 CB GLU A 38 4.467 -0.885 -2.981 1.00 0.00 C ATOM 574 CG GLU A 38 3.864 -1.964 -3.882 1.00 0.00 C ATOM 575 CD GLU A 38 4.958 -2.946 -4.305 1.00 0.00 C ATOM 576 OE1 GLU A 38 5.891 -3.129 -3.540 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.843 -3.500 -5.386 1.00 0.00 O ATOM 0 H GLU A 38 2.958 -2.968 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 38 4.655 -0.640 -0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.195 0.105 -3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.555 -0.945 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.071 -2.493 -3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.411 -1.507 -4.762 1.00 0.00 H new ATOM 584 N PHE A 39 2.638 0.836 -0.901 1.00 0.00 N ATOM 585 CA PHE A 39 1.398 1.634 -0.762 1.00 0.00 C ATOM 586 C PHE A 39 1.491 2.760 -1.794 1.00 0.00 C ATOM 587 O PHE A 39 2.526 3.379 -1.942 1.00 0.00 O ATOM 588 CB PHE A 39 1.307 2.200 0.658 1.00 0.00 C ATOM 589 CG PHE A 39 1.551 1.089 1.659 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.319 -0.247 1.296 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.008 1.390 2.949 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.543 -1.277 2.219 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.234 0.359 3.874 1.00 0.00 C ATOM 594 CZ PHE A 39 2.000 -0.974 3.507 1.00 0.00 C ATOM 0 H PHE A 39 3.485 1.302 -0.576 1.00 0.00 H new ATOM 0 HA PHE A 39 0.506 1.031 -0.931 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.042 2.994 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.325 2.643 0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.967 -0.482 0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.187 2.417 3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.363 -2.304 1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.588 0.592 4.867 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.173 -1.768 4.219 1.00 0.00 H new ATOM 604 N GLY A 40 0.455 3.012 -2.547 1.00 0.00 N ATOM 605 CA GLY A 40 0.571 4.069 -3.592 1.00 0.00 C ATOM 606 C GLY A 40 -0.433 5.198 -3.375 1.00 0.00 C ATOM 607 O GLY A 40 -0.755 5.565 -2.264 1.00 0.00 O ATOM 0 H GLY A 40 -0.449 2.543 -2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.582 4.476 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.412 3.626 -4.575 1.00 0.00 H new ATOM 611 N CYS A 41 -0.909 5.763 -4.452 1.00 0.00 N ATOM 612 CA CYS A 41 -1.867 6.883 -4.361 1.00 0.00 C ATOM 613 C CYS A 41 -3.272 6.365 -4.608 1.00 0.00 C ATOM 614 O CYS A 41 -3.477 5.291 -5.138 1.00 0.00 O ATOM 615 CB CYS A 41 -1.500 7.920 -5.426 1.00 0.00 C ATOM 616 SG CYS A 41 -2.828 9.133 -5.620 1.00 0.00 S ATOM 0 H CYS A 41 -0.665 5.485 -5.403 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.827 7.338 -3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.576 8.426 -5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.314 7.422 -6.377 1.00 0.00 H new ATOM 621 N ALA A 42 -4.235 7.129 -4.221 1.00 0.00 N ATOM 622 CA ALA A 42 -5.647 6.709 -4.415 1.00 0.00 C ATOM 623 C ALA A 42 -6.591 7.865 -4.083 1.00 0.00 C ATOM 624 O ALA A 42 -6.175 8.955 -3.734 1.00 0.00 O ATOM 625 CB ALA A 42 -5.954 5.526 -3.493 1.00 0.00 C ATOM 0 H ALA A 42 -4.111 8.037 -3.773 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.792 6.418 -5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.989 5.215 -3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.290 4.696 -3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.801 5.824 -2.456 1.00 0.00 H new ATOM 631 N ALA A 43 -7.861 7.615 -4.200 1.00 0.00 N ATOM 632 CA ALA A 43 -8.880 8.656 -3.908 1.00 0.00 C ATOM 633 C ALA A 43 -9.665 8.262 -2.650 1.00 0.00 C ATOM 634 O ALA A 43 -9.935 9.080 -1.793 1.00 0.00 O ATOM 635 CB ALA A 43 -9.841 8.764 -5.092 1.00 0.00 C ATOM 0 H ALA A 43 -8.244 6.716 -4.491 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.389 9.615 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.591 9.527 -4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.285 9.038 -5.988 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.333 7.804 -5.250 1.00 0.00 H new ATOM 641 N THR A 44 -10.035 7.014 -2.531 1.00 0.00 N ATOM 642 CA THR A 44 -10.796 6.572 -1.330 1.00 0.00 C ATOM 643 C THR A 44 -10.384 5.143 -0.963 1.00 0.00 C ATOM 644 O THR A 44 -9.951 4.378 -1.800 1.00 0.00 O ATOM 645 CB THR A 44 -12.296 6.612 -1.631 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.637 5.525 -2.480 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.646 7.931 -2.323 1.00 0.00 C ATOM 0 H THR A 44 -9.842 6.283 -3.215 1.00 0.00 H new ATOM 0 HA THR A 44 -10.577 7.238 -0.496 1.00 0.00 H new ATOM 0 HB THR A 44 -12.855 6.535 -0.698 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.598 5.549 -2.672 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.715 7.958 -2.537 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.386 8.764 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.088 8.012 -3.256 1.00 0.00 H new ATOM 655 N CYS A 45 -10.507 4.791 0.289 1.00 0.00 N ATOM 656 CA CYS A 45 -10.125 3.437 0.742 1.00 0.00 C ATOM 657 C CYS A 45 -10.529 2.386 -0.307 1.00 0.00 C ATOM 658 O CYS A 45 -11.687 2.301 -0.666 1.00 0.00 O ATOM 659 CB CYS A 45 -10.849 3.150 2.055 1.00 0.00 C ATOM 660 SG CYS A 45 -10.182 1.647 2.804 1.00 0.00 S ATOM 0 H CYS A 45 -10.863 5.401 1.024 1.00 0.00 H new ATOM 0 HA CYS A 45 -9.045 3.388 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.731 3.991 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.918 3.034 1.874 1.00 0.00 H new ATOM 665 N PRO A 46 -9.572 1.609 -0.774 1.00 0.00 N ATOM 666 CA PRO A 46 -9.827 0.564 -1.777 1.00 0.00 C ATOM 667 C PRO A 46 -10.292 -0.729 -1.102 1.00 0.00 C ATOM 668 O PRO A 46 -9.688 -1.201 -0.160 1.00 0.00 O ATOM 669 CB PRO A 46 -8.464 0.375 -2.447 1.00 0.00 C ATOM 670 CG PRO A 46 -7.402 0.908 -1.456 1.00 0.00 C ATOM 671 CD PRO A 46 -8.154 1.691 -0.364 1.00 0.00 C ATOM 0 HA PRO A 46 -10.612 0.830 -2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.287 -0.676 -2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.419 0.918 -3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.836 0.085 -1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.686 1.552 -1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.998 1.251 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.814 2.725 -0.309 1.00 0.00 H new ATOM 679 N SER A 47 -11.364 -1.302 -1.577 1.00 0.00 N ATOM 680 CA SER A 47 -11.870 -2.561 -0.965 1.00 0.00 C ATOM 681 C SER A 47 -11.594 -3.734 -1.909 1.00 0.00 C ATOM 682 O SER A 47 -12.393 -4.639 -2.038 1.00 0.00 O ATOM 683 CB SER A 47 -13.376 -2.441 -0.727 1.00 0.00 C ATOM 684 OG SER A 47 -13.703 -1.082 -0.470 1.00 0.00 O ATOM 0 H SER A 47 -11.911 -0.951 -2.363 1.00 0.00 H new ATOM 0 HA SER A 47 -11.364 -2.733 -0.015 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.923 -2.800 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.674 -3.065 0.116 1.00 0.00 H new ATOM 0 HG SER A 47 -14.668 -1.001 -0.319 1.00 0.00 H new ATOM 690 N VAL A 48 -10.468 -3.725 -2.567 1.00 0.00 N ATOM 691 CA VAL A 48 -10.141 -4.841 -3.499 1.00 0.00 C ATOM 692 C VAL A 48 -9.078 -5.740 -2.865 1.00 0.00 C ATOM 693 O VAL A 48 -8.107 -5.269 -2.307 1.00 0.00 O ATOM 694 CB VAL A 48 -9.621 -4.270 -4.810 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.953 -5.375 -5.633 1.00 0.00 C ATOM 696 CG2 VAL A 48 -10.785 -3.676 -5.605 1.00 0.00 C ATOM 0 H VAL A 48 -9.760 -2.994 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.037 -5.429 -3.694 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.889 -3.492 -4.595 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.584 -4.958 -6.570 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.120 -5.795 -5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.679 -6.159 -5.846 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -10.413 -3.267 -6.544 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.518 -4.455 -5.814 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -11.255 -2.882 -5.024 1.00 0.00 H new ATOM 706 N ASN A 49 -9.255 -7.030 -2.940 1.00 0.00 N ATOM 707 CA ASN A 49 -8.267 -7.951 -2.340 1.00 0.00 C ATOM 708 C ASN A 49 -7.826 -8.989 -3.375 1.00 0.00 C ATOM 709 O ASN A 49 -7.902 -10.177 -3.142 1.00 0.00 O ATOM 710 CB ASN A 49 -8.902 -8.662 -1.145 1.00 0.00 C ATOM 711 CG ASN A 49 -7.807 -9.273 -0.271 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.051 -8.563 0.362 1.00 0.00 O ATOM 713 ND2 ASN A 49 -7.688 -10.571 -0.208 1.00 0.00 N ATOM 0 H ASN A 49 -10.048 -7.482 -3.395 1.00 0.00 H new ATOM 0 HA ASN A 49 -7.397 -7.382 -2.012 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.495 -7.957 -0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -9.582 -9.441 -1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -6.961 -10.989 0.372 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -8.322 -11.168 -0.739 1.00 0.00 H new ATOM 720 N THR A 50 -7.360 -8.551 -4.513 1.00 0.00 N ATOM 721 CA THR A 50 -6.907 -9.518 -5.552 1.00 0.00 C ATOM 722 C THR A 50 -5.625 -10.198 -5.071 1.00 0.00 C ATOM 723 O THR A 50 -4.532 -9.773 -5.389 1.00 0.00 O ATOM 724 CB THR A 50 -6.636 -8.771 -6.859 1.00 0.00 C ATOM 725 OG1 THR A 50 -7.175 -7.460 -6.775 1.00 0.00 O ATOM 726 CG2 THR A 50 -7.289 -9.520 -8.021 1.00 0.00 C ATOM 0 H THR A 50 -7.274 -7.567 -4.767 1.00 0.00 H new ATOM 0 HA THR A 50 -7.678 -10.269 -5.723 1.00 0.00 H new ATOM 0 HB THR A 50 -5.561 -8.711 -7.027 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.000 -6.980 -7.611 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.095 -8.987 -8.952 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.873 -10.526 -8.085 1.00 0.00 H new ATOM 0 HG23 THR A 50 -8.365 -9.582 -7.855 1.00 0.00 H new ATOM 734 N GLY A 51 -5.745 -11.241 -4.295 1.00 0.00 N ATOM 735 CA GLY A 51 -4.526 -11.929 -3.786 1.00 0.00 C ATOM 736 C GLY A 51 -3.608 -10.892 -3.135 1.00 0.00 C ATOM 737 O GLY A 51 -2.421 -11.103 -2.983 1.00 0.00 O ATOM 0 H GLY A 51 -6.632 -11.645 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.801 -12.697 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.008 -12.432 -4.603 1.00 0.00 H new ATOM 741 N THR A 52 -4.154 -9.766 -2.755 1.00 0.00 N ATOM 742 CA THR A 52 -3.324 -8.705 -2.119 1.00 0.00 C ATOM 743 C THR A 52 -4.104 -8.076 -0.963 1.00 0.00 C ATOM 744 O THR A 52 -5.292 -7.843 -1.063 1.00 0.00 O ATOM 745 CB THR A 52 -3.005 -7.629 -3.158 1.00 0.00 C ATOM 746 OG1 THR A 52 -2.067 -8.141 -4.096 1.00 0.00 O ATOM 747 CG2 THR A 52 -2.415 -6.402 -2.461 1.00 0.00 C ATOM 0 H THR A 52 -5.142 -9.537 -2.859 1.00 0.00 H new ATOM 0 HA THR A 52 -2.398 -9.139 -1.741 1.00 0.00 H new ATOM 0 HB THR A 52 -3.920 -7.343 -3.678 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.520 -8.759 -4.707 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.188 -5.636 -3.203 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.135 -6.010 -1.743 1.00 0.00 H new ATOM 0 HG23 THR A 52 -1.500 -6.684 -1.940 1.00 0.00 H new ATOM 755 N GLU A 53 -3.451 -7.790 0.130 1.00 0.00 N ATOM 756 CA GLU A 53 -4.172 -7.167 1.273 1.00 0.00 C ATOM 757 C GLU A 53 -4.195 -5.649 1.087 1.00 0.00 C ATOM 758 O GLU A 53 -3.220 -4.971 1.339 1.00 0.00 O ATOM 759 CB GLU A 53 -3.452 -7.512 2.580 1.00 0.00 C ATOM 760 CG GLU A 53 -3.041 -8.986 2.564 1.00 0.00 C ATOM 761 CD GLU A 53 -3.789 -9.736 3.668 1.00 0.00 C ATOM 762 OE1 GLU A 53 -4.896 -9.335 3.985 1.00 0.00 O ATOM 763 OE2 GLU A 53 -3.240 -10.699 4.179 1.00 0.00 O ATOM 0 H GLU A 53 -2.456 -7.960 0.280 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.193 -7.546 1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.572 -6.880 2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.105 -7.315 3.430 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.266 -9.427 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.965 -9.076 2.713 1.00 0.00 H new ATOM 770 N ILE A 54 -5.295 -5.102 0.646 1.00 0.00 N ATOM 771 CA ILE A 54 -5.350 -3.627 0.448 1.00 0.00 C ATOM 772 C ILE A 54 -5.926 -2.973 1.702 1.00 0.00 C ATOM 773 O ILE A 54 -6.295 -3.637 2.648 1.00 0.00 O ATOM 774 CB ILE A 54 -6.202 -3.298 -0.801 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.368 -2.454 -1.766 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.479 -2.528 -0.442 1.00 0.00 C ATOM 777 CD1 ILE A 54 -6.162 -2.215 -3.052 1.00 0.00 C ATOM 0 H ILE A 54 -6.150 -5.608 0.416 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.347 -3.233 0.283 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.497 -4.241 -1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.110 -1.502 -1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.431 -2.962 -1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.045 -2.319 -1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.087 -3.128 0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.213 -1.589 0.044 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.568 -1.613 -3.740 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -6.398 -3.172 -3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.087 -1.689 -2.816 1.00 0.00 H new ATOM 789 N LYS A 55 -5.998 -1.676 1.700 1.00 0.00 N ATOM 790 CA LYS A 55 -6.537 -0.938 2.872 1.00 0.00 C ATOM 791 C LYS A 55 -6.436 0.564 2.614 1.00 0.00 C ATOM 792 O LYS A 55 -5.984 0.998 1.570 1.00 0.00 O ATOM 793 CB LYS A 55 -5.718 -1.284 4.113 1.00 0.00 C ATOM 794 CG LYS A 55 -6.401 -2.425 4.857 1.00 0.00 C ATOM 795 CD LYS A 55 -6.470 -2.101 6.350 1.00 0.00 C ATOM 796 CE LYS A 55 -7.887 -1.650 6.708 1.00 0.00 C ATOM 797 NZ LYS A 55 -7.819 -0.441 7.578 1.00 0.00 N ATOM 0 H LYS A 55 -5.701 -1.085 0.923 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.579 -1.219 3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.706 -1.573 3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.630 -0.412 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.405 -2.579 4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.851 -3.353 4.702 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.197 -2.978 6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.754 -1.317 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.449 -1.427 5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.416 -2.452 7.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.782 -0.134 7.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.298 -0.669 8.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.330 0.324 7.071 1.00 0.00 H new ATOM 811 N CYS A 56 -6.837 1.357 3.567 1.00 0.00 N ATOM 812 CA CYS A 56 -6.758 2.836 3.395 1.00 0.00 C ATOM 813 C CYS A 56 -5.585 3.354 4.222 1.00 0.00 C ATOM 814 O CYS A 56 -5.259 2.810 5.258 1.00 0.00 O ATOM 815 CB CYS A 56 -8.056 3.524 3.865 1.00 0.00 C ATOM 816 SG CYS A 56 -9.262 2.311 4.475 1.00 0.00 S ATOM 0 H CYS A 56 -7.217 1.045 4.461 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.620 3.063 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.826 4.240 4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.490 4.089 3.040 1.00 0.00 H new ATOM 821 N CYS A 57 -4.934 4.388 3.772 1.00 0.00 N ATOM 822 CA CYS A 57 -3.773 4.911 4.540 1.00 0.00 C ATOM 823 C CYS A 57 -3.406 6.305 4.037 1.00 0.00 C ATOM 824 O CYS A 57 -3.464 6.590 2.860 1.00 0.00 O ATOM 825 CB CYS A 57 -2.588 3.968 4.333 1.00 0.00 C ATOM 826 SG CYS A 57 -1.144 4.587 5.230 1.00 0.00 S ATOM 0 H CYS A 57 -5.153 4.891 2.912 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.026 4.971 5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.843 2.968 4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.359 3.885 3.271 1.00 0.00 H new ATOM 831 N SER A 58 -3.028 7.182 4.916 1.00 0.00 N ATOM 832 CA SER A 58 -2.657 8.547 4.462 1.00 0.00 C ATOM 833 C SER A 58 -1.307 8.944 5.046 1.00 0.00 C ATOM 834 O SER A 58 -0.714 9.932 4.658 1.00 0.00 O ATOM 835 CB SER A 58 -3.726 9.546 4.903 1.00 0.00 C ATOM 836 OG SER A 58 -3.300 10.190 6.098 1.00 0.00 O ATOM 0 H SER A 58 -2.959 7.017 5.920 1.00 0.00 H new ATOM 0 HA SER A 58 -2.587 8.552 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.897 10.284 4.119 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.673 9.033 5.070 1.00 0.00 H new ATOM 0 HG SER A 58 -2.774 10.985 5.871 1.00 0.00 H new ATOM 842 N ALA A 59 -0.817 8.185 5.973 1.00 0.00 N ATOM 843 CA ALA A 59 0.501 8.514 6.585 1.00 0.00 C ATOM 844 C ALA A 59 1.012 7.299 7.360 1.00 0.00 C ATOM 845 O ALA A 59 1.336 6.277 6.788 1.00 0.00 O ATOM 846 CB ALA A 59 0.334 9.710 7.523 1.00 0.00 C ATOM 0 H ALA A 59 -1.269 7.347 6.339 1.00 0.00 H new ATOM 0 HA ALA A 59 1.223 8.769 5.809 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.295 9.956 7.974 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.031 10.567 6.958 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.381 9.461 8.307 1.00 0.00 H new ATOM 852 N ASP A 60 1.054 7.388 8.666 1.00 0.00 N ATOM 853 CA ASP A 60 1.503 6.231 9.476 1.00 0.00 C ATOM 854 C ASP A 60 0.259 5.482 9.929 1.00 0.00 C ATOM 855 O ASP A 60 0.202 4.916 11.003 1.00 0.00 O ATOM 856 CB ASP A 60 2.293 6.715 10.694 1.00 0.00 C ATOM 857 CG ASP A 60 2.806 5.508 11.480 1.00 0.00 C ATOM 858 OD1 ASP A 60 3.809 4.945 11.075 1.00 0.00 O ATOM 859 OD2 ASP A 60 2.185 5.166 12.474 1.00 0.00 O ATOM 0 H ASP A 60 0.795 8.217 9.201 1.00 0.00 H new ATOM 0 HA ASP A 60 2.152 5.582 8.888 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.129 7.337 10.375 1.00 0.00 H new ATOM 0 HB3 ASP A 60 1.660 7.334 11.329 1.00 0.00 H new ATOM 864 N LYS A 61 -0.744 5.486 9.099 1.00 0.00 N ATOM 865 CA LYS A 61 -2.006 4.789 9.437 1.00 0.00 C ATOM 866 C LYS A 61 -2.117 3.531 8.577 1.00 0.00 C ATOM 867 O LYS A 61 -3.057 2.770 8.682 1.00 0.00 O ATOM 868 CB LYS A 61 -3.193 5.713 9.152 1.00 0.00 C ATOM 869 CG LYS A 61 -4.492 4.904 9.178 1.00 0.00 C ATOM 870 CD LYS A 61 -5.675 5.845 9.411 1.00 0.00 C ATOM 871 CE LYS A 61 -6.982 5.102 9.136 1.00 0.00 C ATOM 872 NZ LYS A 61 -8.019 5.543 10.111 1.00 0.00 N ATOM 0 H LYS A 61 -0.740 5.949 8.190 1.00 0.00 H new ATOM 0 HA LYS A 61 -2.011 4.518 10.493 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.234 6.509 9.895 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.070 6.191 8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.619 4.370 8.237 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.450 4.154 9.967 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.663 6.214 10.437 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.595 6.715 8.759 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.318 5.299 8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.825 4.026 9.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.909 5.038 9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.698 5.333 11.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.175 6.566 10.013 1.00 0.00 H new ATOM 886 N CYS A 62 -1.153 3.310 7.725 1.00 0.00 N ATOM 887 CA CYS A 62 -1.186 2.105 6.855 1.00 0.00 C ATOM 888 C CYS A 62 -1.426 0.866 7.721 1.00 0.00 C ATOM 889 O CYS A 62 -1.961 -0.127 7.269 1.00 0.00 O ATOM 890 CB CYS A 62 0.156 1.970 6.130 1.00 0.00 C ATOM 891 SG CYS A 62 0.300 3.228 4.829 1.00 0.00 S ATOM 0 H CYS A 62 -0.342 3.915 7.595 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.988 2.199 6.123 1.00 0.00 H new ATOM 0 HB2 CYS A 62 0.974 2.078 6.842 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.243 0.975 5.694 1.00 0.00 H new ATOM 896 N ASN A 63 -1.031 0.919 8.964 1.00 0.00 N ATOM 897 CA ASN A 63 -1.230 -0.250 9.864 1.00 0.00 C ATOM 898 C ASN A 63 -2.458 -0.020 10.751 1.00 0.00 C ATOM 899 O ASN A 63 -3.038 -0.949 11.277 1.00 0.00 O ATOM 900 CB ASN A 63 0.007 -0.425 10.746 1.00 0.00 C ATOM 901 CG ASN A 63 0.360 0.911 11.401 1.00 0.00 C ATOM 902 OD1 ASN A 63 -0.505 1.732 11.635 1.00 0.00 O ATOM 903 ND2 ASN A 63 1.601 1.167 11.707 1.00 0.00 N ATOM 0 H ASN A 63 -0.578 1.725 9.395 1.00 0.00 H new ATOM 0 HA ASN A 63 -1.384 -1.146 9.263 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -0.182 -1.178 11.511 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.846 -0.782 10.148 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.846 2.056 12.143 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.327 0.478 11.511 1.00 0.00 H new ATOM 910 N THR A 64 -2.862 1.211 10.920 1.00 0.00 N ATOM 911 CA THR A 64 -4.052 1.500 11.771 1.00 0.00 C ATOM 912 C THR A 64 -3.819 0.975 13.188 1.00 0.00 C ATOM 913 O THR A 64 -4.256 -0.103 13.536 1.00 0.00 O ATOM 914 CB THR A 64 -5.289 0.835 11.174 1.00 0.00 C ATOM 915 OG1 THR A 64 -4.916 0.022 10.070 1.00 0.00 O ATOM 916 CG2 THR A 64 -6.240 1.930 10.710 1.00 0.00 C ATOM 0 H THR A 64 -2.418 2.030 10.504 1.00 0.00 H new ATOM 0 HA THR A 64 -4.207 2.578 11.810 1.00 0.00 H new ATOM 0 HB THR A 64 -5.774 0.205 11.920 1.00 0.00 H new ATOM 0 HG1 THR A 64 -4.553 -0.828 10.397 1.00 0.00 H new ATOM 0 HG21 THR A 64 -7.133 1.478 10.279 1.00 0.00 H new ATOM 0 HG22 THR A 64 -6.522 2.551 11.560 1.00 0.00 H new ATOM 0 HG23 THR A 64 -5.746 2.546 9.958 1.00 0.00 H new ATOM 924 N TYR A 65 -3.146 1.744 14.008 1.00 0.00 N ATOM 925 CA TYR A 65 -2.883 1.321 15.413 1.00 0.00 C ATOM 926 C TYR A 65 -2.643 -0.195 15.472 1.00 0.00 C ATOM 927 O TYR A 65 -3.522 -0.945 15.850 1.00 0.00 O ATOM 928 CB TYR A 65 -4.093 1.707 16.265 1.00 0.00 C ATOM 929 CG TYR A 65 -4.119 0.895 17.542 1.00 0.00 C ATOM 930 CD1 TYR A 65 -2.958 0.767 18.316 1.00 0.00 C ATOM 931 CD2 TYR A 65 -5.305 0.271 17.952 1.00 0.00 C ATOM 932 CE1 TYR A 65 -2.983 0.015 19.498 1.00 0.00 C ATOM 933 CE2 TYR A 65 -5.330 -0.481 19.134 1.00 0.00 C ATOM 934 CZ TYR A 65 -4.169 -0.609 19.907 1.00 0.00 C ATOM 935 OH TYR A 65 -4.193 -1.349 21.071 1.00 0.00 O ATOM 0 H TYR A 65 -2.765 2.656 13.758 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.991 1.817 15.795 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -4.054 2.770 16.503 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -5.011 1.540 15.701 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -2.044 1.248 18.001 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.200 0.370 17.356 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.088 -0.084 20.094 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.244 -0.962 19.449 1.00 0.00 H new ATOM 0 HH TYR A 65 -5.093 -1.712 21.209 1.00 0.00 H new ATOM 945 N PRO A 66 -1.456 -0.598 15.094 1.00 0.00 N ATOM 946 CA PRO A 66 -1.065 -2.018 15.092 1.00 0.00 C ATOM 947 C PRO A 66 -0.735 -2.482 16.513 1.00 0.00 C ATOM 948 O PRO A 66 -0.972 -3.643 16.806 1.00 0.00 O ATOM 949 CB PRO A 66 0.182 -2.045 14.205 1.00 0.00 C ATOM 950 CG PRO A 66 0.757 -0.609 14.216 1.00 0.00 C ATOM 951 CD PRO A 66 -0.396 0.323 14.634 1.00 0.00 C ATOM 952 OXT PRO A 66 -0.251 -1.670 17.284 1.00 0.00 O ATOM 0 HA PRO A 66 -1.852 -2.680 14.732 1.00 0.00 H new ATOM 0 HB2 PRO A 66 0.913 -2.759 14.584 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -0.070 -2.355 13.191 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.591 -0.531 14.914 1.00 0.00 H new ATOM 0 HG3 PRO A 66 1.138 -0.337 13.232 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -0.089 1.005 15.427 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -0.735 0.936 13.799 1.00 0.00 H new TER 960 PRO A 66